RasGRP activator 1   Click here for help

GtoPdb Ligand ID: 10066

Synonyms: compound 1 [PMID: 24794745]
Compound class: Synthetic organic
Comment: This is a DAG-indololactone class compound that was developed as an activator of RAS guanyl releasing proteins (RasGRP) that can discriminate between RasGRPs and protein kinase C (PKC) isoforms [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 77.76
Molecular weight 413.22
XLogP 4.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCC(C(=O)OCC1(CO)OC(=O)C(=Cc2cn(c3c2cccc3)C)C1)CCC
Isomeric SMILES CCCC(C(=O)OCC1(CO)OC(=O)/C(=C/c2cn(c3c2cccc3)C)/C1)CCC
InChI InChI=1S/C24H31NO5/c1-4-8-17(9-5-2)22(27)29-16-24(15-26)13-18(23(28)30-24)12-19-14-25(3)21-11-7-6-10-20(19)21/h6-7,10-12,14,17,26H,4-5,8-9,13,15-16H2,1-3H3/b18-12+
InChI Key SIWILCBNYOGJQH-LDADJPATSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 2-propylpentanoate
Synonyms Click here for help
compound 1 [PMID: 24794745]
Database Links Click here for help
BindingDB Ligand 50244449
ChEMBL Ligand CHEMBL519741
GtoPdb PubChem SID 375973254
PubChem CID 25053598
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